Theoretical Evidence for a NH···XC Blue-Shifting Hydrogen Bond: Complexes Pairing Monohalomethanes with HNO
Document Type
Article
Journal/Book Title
Journal of Physical Chemistry A
Publication Date
2007
Publisher
American Chemical Society
Volume
111
Issue
20
First Page
4431
Last Page
4435
Abstract
Correlated ab initio calculations are used to analyze the interaction between nitrosyl hydride (HNO) and CH3X (X = F, Cl, Br). Three minima are located on the potential energy surface of each complex. The more strongly bound contains a NH···X bond, along with CH···O; CH···O and CH···N bonds occur in the less stable minimum. Binding energies of the global minimum lie in the range of 11−13 kJ/mol, and there is little sensitivity to the identity of the halogen atom. Unlike most other such hydrogen bonds, the NH covalent bond in this set of complexes becomes shorter, and its stretching frequency shifts to the blue, upon forming the NH···X hydrogen bond. The amount of this blue shift varies in the order F > Cl > Br.
Recommended Citation
Theoretical Evidence for a NH-XC Blue Shifting Hydrogen Bond: Complexes Pairing Monohalomethanes with HNO M. Solimannejad, S. Scheiner J. Phys. Chem. A 2007 111 4431-4435
Comments
Originally published by American Chemical Society in the Journal of Physical Chemistry.
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